Estimation of Bite Angle Effect on the Electronic Structure of Cobalt-Phosphine Complexes: A QTAIM Study

Table 1

Selected bond lengths in HCo(CO)(phosphine) complexes as well as those of the structures involved in the PES scan changing the P-CO-P angle. The cis phosphorus atom with respect to the hydride ligand is designated as P1.

Structure	𝑟(H–Co)	𝑟(Co–P1)	𝑟(Co–P2)	𝑟(Co–C)	𝑟(C–O)
HCo(CO)(PH3)2 (2)	1.505	2.159	2.154	1.721	1.175
HCo(CO)(Xantphos) (1)	1.490	2.219	2.227	1.708	1.181
HCo(CO(PPh3)2 (3)	1.503	2.203	2.191	1.716	1.180
3:   Θ=98.5^∘	1.504	2.197	2.227	1.715	1.180
3:   Θ=103.5^∘	1.503	2.194	2.210	1.716	1.180
3:   Θ=108.5^∘	1.498	2.210	2.195	1.717	1.180
3:   Θ=113.5^∘	1.496	2.184	2.184	1.718	1.180
3:   Θ=118.5^∘	1.496	2.200	2.181	1.717	1.181
3:   Θ=123.5^∘	1.486	2.180	2.166	1.720	1.181
3:   Θ=128.5^∘	1.485	2.180	2.169	1.718	1.181
3:   Θ=133.5^∘	1.484	2.175	2.171	1.717	1.181
3:   Θ=138.5^∘	1.481	2.173	2.170	1.178	1.180